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All results from a given calculation for CH2F2 (Methane, difluoro-)

using model chemistry: QCISD(T)=FULL/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/cc-pCVTZ
 hartrees
Energy at 0K-238.873738
Energy at 298.15K 
HF Energy-237.995761
Nuclear repulsion energy77.431823
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD(T)=FULL/cc-pCVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3080 3080        
2 A1 1558 1558        
3 A1 1141 1141        
4 A1 538 538        
5 A2 1293 1293        
6 B1 3151 3151        
7 B1 1204 1204        
8 B2 1483 1483        
9 B2 1139 1139        

Unscaled Zero Point Vibrational Energy (zpe) 7293.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7293.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD(T)=FULL/cc-pCVTZ
ABC
1.66158 0.35458 0.31006

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.501
H2 -0.907 0.000 1.102
H3 0.907 0.000 1.102
F4 0.000 1.099 -0.289
F5 0.000 -1.099 -0.289

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08831.08831.35331.3533
H21.08831.81441.99141.9914
H31.08831.81441.99141.9914
F41.35331.99141.99142.1978
F51.35331.99141.99142.1978

picture of Methane, difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.937 H2 C1 F4 108.809
H2 C1 F5 108.809 H3 C1 F4 108.809
H3 C1 F5 108.809 F4 C1 F5 108.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability